Molecule

ID:65323

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₄
Molecular Mass
198.21576
Exact Mass
198.08920893
Charge
0
InChI
InChI=1S/C10H14O4/c1-14-9(13)7-4-10(5-7)2-6(3-10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKey
NNVZYAFUSDVQII-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC2(C1)CC(C2)C(=O)O
Isomeric Smiles
C12(CC(C1)C(=O)O)CC(C2)C(=O)OC
Calculated Properties
JChem
Acid pKa
4.228985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.35372627
LogD (pH = 7.4)
-2.07596
Log P
0.9375667
Molar Refractivity
47.4754
Polarizability
19.06304
Polar Surface Area
63.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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